mirror of https://github.com/QMCPACK/qmcpack.git
92 lines
5.5 KiB
XML
92 lines
5.5 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="qmc_j3_short" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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5.10509515 -3.23993545 0.00000000
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5.10509515 3.23993545 -0.00000000
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-6.49690625 0.00000000 7.08268015
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff" > 15 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="6" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="6" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="O" size="2" mass="29164.3928678">
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<parameter name="charge" > 6 </parameter>
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<parameter name="valence" > 6 </parameter>
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<parameter name="atomicnumber" > 8 </parameter>
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<parameter name="mass" > 29164.3928678 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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-0.00000000 -0.00000000 1.08659253
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0.00000000 0.00000000 -1.08659253
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</attrib>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
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<sposet type="bspline" name="spo_ud" size="6" spindataset="0"/>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="spo_ud"/>
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<determinant sposet="spo_ud"/>
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</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="O" size="8" cusp="0.0">
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<coefficients id="eO" type="Array"> -0.8696890534 -0.7933441198 -0.7025438674 -0.5453877801 -0.3403047754 -0.2291021778 -0.1249523107 -0.05787395961</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array"> 0.3023075362 0.2303430148 0.169494251 0.1210306138 0.08244364039 0.05163617317 0.02775379295 0.01172449577</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array"> 0.48581383 0.3448735978 0.2390201254 0.1622242167 0.1074572884 0.06748900952 0.0373874482 0.0168097496</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J3" type="eeI" function="polynomial" source="ion0" print="yes">
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<correlation ispecies="O" especies="u" isize="3" esize="3">
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<coefficients id="uuO" type="Array" optimize="yes"> -0.003103380779 0.02857628667 0.03590183922 -0.03208413286 0.06303466381 0.02028280939 -0.01637683343 0.01045076917 -0.006159456741 0.02636381262 -0.005324462034 0.0234416233 -0.0272677791 0.0307802581 0.03928462569 0.01545788859 0.01596206888 -0.01690132029 1.855519635e-05 -0.0150372004 0.02502527353 0.01715726243 0.01238460123 0.01318361443 0.01776219906 0.02967045442</coefficients>
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</correlation>
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<correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3">
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<coefficients id="udO" type="Array" optimize="yes"> -0.03957461434 0.03987834931 -0.004914971037 0.03222743071 0.1130446183 0.007802539618 0.05866717255 0.04406122947 -0.0385877459 -0.02060959354 0.01545782204 0.03181720087 -0.09177584641 0.03522222384 0.04425147857 0.07138256621 0.009504749617 0.004772801499 0.02242981334 -0.02902336727 0.05578580401 0.06586070328 0.01245772376 0.04015709612 0.03998030858 0.03281735495</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="O" href="O.BFD.xml"/>
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</pairpot>
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<estimator type="flux" name="Flux"/>
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers" > 1 </parameter>
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<parameter name="blocks" > 400 </parameter>
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<parameter name="steps" > 32 </parameter>
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<parameter name="subSteps" > 4 </parameter>
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<parameter name="timestep" > 0.5 </parameter>
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<parameter name="warmupSteps" > 20 </parameter>
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</qmc>
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</simulation>
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